SCHEMBL1122158

SCHEMBL1122158

O=C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 2/20 0.64
CLK1 P49759 1/20 0.46
CDK5 Q00535 1/20 0.46
CDK5R1 Q15078 1/20 0.46
CA12 O43570 1/20 0.42
CA9 Q16790 1/20 0.42
ELANE P08246 1/20 0.41
MAPT P10636 2/20 0.41
MEN1 O00255 1/20 0.41
GFER P55789 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
NCOA1 Q15788 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
NCOA3 Q9Y6Q9 1/20 0.41
NQO2 P16083 1/20 0.40
CTSV O60911 1/20 0.40
CTSL P07711 1/20 0.40

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2266189 0.91 SLC6A4 (0.54) SLC6A4CLK1CDK5CDK5R1ELANE
SCHEMBL12127695 0.82 SLC6A4 (0.64) SLC6A4CLK1CDK5CDK5R1ELANE
SCHEMBL2930792 0.81 SLC6A4 (0.63) SLC6A4CLK1CDK5CDK5R1MAPT
Hydrochloric Acid SCHEMBL11232287 0.81 SLC6A4 (0.63) SLC6A4CLK1CDK5CDK5R1MAPT
SCHEMBL26630177 0.79 SLC6A4 (0.64) SLC6A4CLK1CDK5CDK5R1ELANE
SCHEMBL6634772 0.79 SLC6A4 (0.59) SLC6A4HTR2AHTR6
SCHEMBL428829 0.78 SLC6A4 (1.00) SLC6A4LMNAHTR6
SCHEMBL12857292 0.77 SLC6A4 (0.58) SLC6A4CLK1CDK5CDK5R1MAPT
Ethylene SCHEMBL6642130 0.76 SLC6A4 (0.56) SLC6A4HTR2AHTR6
SCHEMBL12253740 0.76 SLC6A4 (1.00) SLC6A4CLK1CDK5CDK5R1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2014-02-20 US disclosed
US-8586620-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-11-19 US disclosed
US-8586620-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2013-11-19 US disclosed
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2011-09-01 US disclosed
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2011-09-01 US disclosed
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2011-09-01 US disclosed
US-7951940-B2 neuronal nitric oxide synthase (nNOS) isoform inhibitors; 2-ethyl-1-(1H-indol-5-yl)-isothiourea; neurogenerative disorders, stroke, reperfusion injury, head trauma, migraine headache, neuropathic pain, drug abuse, hyperalgesia NEURAXON, INC. (CA) 2011-05-31 US disclosed
US-7951940-B2 neuronal nitric oxide synthase (nNOS) isoform inhibitors; 2-ethyl-1-(1H-indol-5-yl)-isothiourea; neurogenerative disorders, stroke, reperfusion injury, head trauma, migraine headache, neuropathic pain, drug abuse, hyperalgesia NEURAXON, INC. (CA) 2011-05-31 US disclosed
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC (CA) 2009-05-21 US disclosed
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY NEURAXON, INC (CA) 2009-05-21 US disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 US disclosed
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON INC. (CA) 2008-10-09 US disclosed
US-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
US-7375219-B2 Substituted indole compounds having NOS inhibitory activity NEURAXON, INC. (CA) 2008-05-20 US disclosed
EP-1883451-A2 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY Neuraxon Inc. (CA) 2008-02-06 EP disclosed
WO-2007063418-A2 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2007-06-07 WO disclosed
WO-2007063418-A2 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NEURAXON, INC. (CA) 2007-06-07 WO disclosed
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NEURAXON INC. (CA) 2006-11-16 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090131503-A1 3,5 - SUBSTITUTED INDOLE COMPOUNDS HAVING NOS AND NOREPINEPHRINE REUPTAKE INHIBITORY ACTIVITY SLC6A2, AANAT, NOS3 SLC6A4 4/4885CLK1 4083/4885CDK5 1347/4885
US-20110212947-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885CLK1 2807/4885CDK5 342/4885
US-20080249302-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885CLK1 2807/4885CDK5 342/4885
US-20060258721-A1 Substituted indole compounds having NOS inhibitory activity NOS2, NOS1, NOS3 SLC6A4 215/4885CLK1 2807/4885CDK5 342/4885
US-20140051687-A1 SUBSTITUTED INDOLE COMPOUNDS HAVING NOS INHIBITORY ACTIVITY NOS2, NOS1, NOS3 SLC6A4 215/4885CLK1 2807/4885CDK5 342/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.